First-principles calculations of the structural, electronic and optical properties of BaZrxTi1-xO3 (x = 0, 0.25, 0.5, 0.75)

Chinese Physics Letters

Volumn 28, Issue 6, 2011, Pages

  Zhao, Xin Yin ^a   Wang, Yue Hua ^a   Zhang, Min ^a   Zhao, Na ^a   Gong, Sai ^a   Chen, Qiong ^a  

^a CHINA UNIVERSITY OF MINING AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BARIUM TITANATE; CALCULATIONS; ENERGY GAP; OPTICAL PROPERTIES; ZIRCONIUM; ZIRCONIUM COMPOUNDS;

BAND GAP WIDENING; BATIO 3; DENSITIES OF STATE; ELECTRONIC AND OPTICAL PROPERTIES; ENERGY BAND STRUCTURE; FIRST PRINCIPLE CALCULATIONS; GENERALIZED GRADIENT APPROXIMATIONS; PLANE-WAVE METHOD; PSEUDOPOTENTIALS; STRUCTURAL PARAMETER;

STRUCTURAL PROPERTIES;

EID: 79959382420     PISSN: 0256307X     EISSN: 17413540     Source Type: Journal    
DOI: 10.1088/0256-307X/28/6/067101     Document Type: Article

References (16)

1. Schneider S, Kennard M A and Waser R 2000 Mater. Res. Soc. Symp. Proc. 596 109
2. Cole M W, Nothwang W D, Hubbard C, Ngo E and Ervin M 2003 J. Appl. Phys. 93 9218
3. Kumar A and Manavalan S G 2005 Surf. Coat. Tech. 198 406
4. Wu T B, Wu C M and Hong B 1996 Appl. Phys. Lett. 69 2659
5. Yu Z, Guo R and Bhalla A S 2000 Appl. Phys. Lett. 77 1535
6. Zhai J W, Yao X and Chen H 2004 Ceram. Int. 30 1237
7. Tang X G, Chew K H and Chan H L W 2004 Acta. Mater. 52 5177
8. Takanori H, Minoru N, Takao A, Takanori O, Toshio K, Masakazu M, Hitoshi T and Tomoji K 2007 J. Laser. Micro/Nanoengin. 2 166
9. Jeong I K, Park C Y, Ahn J S, Park S and Kim D J 2010 Phys. Rev. B 81 214119
10. Cai M Q, Yin Z and Zhang M S 2003 Appl. Phys. Lett. 83 2805
11. Gong S, Wang Y H, Zhao N and Duan Y F 2010 Chin. Phys. Lett. 27 037103
12. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
13. Payne M C, Teter M P, Allan D C and Arias T A 1992 Rev. Mod. Phys. 64 1045
14. Saha S, Sinha T P and Mookerjee A 2000 Phys. Rev. B 62 8828
15. Hudson L T, Kurtz R L, Robey S W, Temple D and Stockbaner R L 1993 Phys. Rev. B 47 1174
16. He H Y, Orlando R, Blanco M A, Pandey R, Amzallag E, Baraille I and Rerat M 2006 Phys. Rev. B 74 195123